USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 51 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 18 GLN : amide:sc= -0.234 K(o=-0.23,f=-1.7!) USER MOD Single : A 19 HIS : no HD1:sc= -0.195 X(o=-0.19,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -4.185 -9.641 3.862 1.00 0.00 N ATOM 46 CA PRO A 4 -2.987 -8.849 4.084 1.00 0.00 C ATOM 47 C PRO A 4 -2.638 -8.023 2.845 1.00 0.00 C ATOM 48 O PRO A 4 -1.924 -7.026 2.940 1.00 0.00 O ATOM 49 CB PRO A 4 -1.910 -9.858 4.449 1.00 0.00 C ATOM 50 CG PRO A 4 -2.421 -11.205 3.965 1.00 0.00 C ATOM 51 CD PRO A 4 -3.901 -11.058 3.652 1.00 0.00 C ATOM 0 HA PRO A 4 -3.110 -8.114 4.879 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.962 -9.606 3.974 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -1.734 -9.870 5.525 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.873 -11.525 3.078 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.266 -11.968 4.728 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.121 -11.358 2.628 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.508 -11.685 4.305 1.00 0.00 H new ATOM 59 N PHE A 5 -3.159 -8.468 1.711 1.00 0.00 N ATOM 60 CA PHE A 5 -2.911 -7.782 0.454 1.00 0.00 C ATOM 61 C PHE A 5 -4.210 -7.227 -0.133 1.00 0.00 C ATOM 62 O PHE A 5 -5.250 -7.247 0.524 1.00 0.00 O ATOM 63 CB PHE A 5 -2.330 -8.817 -0.513 1.00 0.00 C ATOM 64 CG PHE A 5 -0.804 -8.781 -0.620 1.00 0.00 C ATOM 65 CD1 PHE A 5 -0.192 -7.759 -1.276 1.00 0.00 C ATOM 66 CD2 PHE A 5 -0.060 -9.771 -0.058 1.00 0.00 C ATOM 67 CE1 PHE A 5 1.223 -7.725 -1.375 1.00 0.00 C ATOM 68 CE2 PHE A 5 1.356 -9.737 -0.157 1.00 0.00 C ATOM 69 CZ PHE A 5 1.968 -8.716 -0.813 1.00 0.00 C ATOM 0 H PHE A 5 -3.752 -9.295 1.636 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.230 -6.946 0.614 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.638 -9.812 -0.192 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.757 -8.655 -1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.783 -6.973 -1.722 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.546 -10.583 0.463 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.709 -6.913 -1.896 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.947 -10.523 0.289 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.045 -8.691 -0.888 1.00 0.00 H new ATOM 257 N GLN A 18 0.608 -1.138 -2.525 1.00 0.00 N ATOM 258 CA GLN A 18 1.024 -0.026 -1.690 1.00 0.00 C ATOM 259 C GLN A 18 2.546 0.122 -1.722 1.00 0.00 C ATOM 260 O GLN A 18 3.207 0.005 -0.690 1.00 0.00 O ATOM 261 CB GLN A 18 0.520 -0.198 -0.255 1.00 0.00 C ATOM 262 CG GLN A 18 0.738 1.079 0.560 1.00 0.00 C ATOM 263 CD GLN A 18 -0.585 1.603 1.122 1.00 0.00 C ATOM 264 OE1 GLN A 18 -1.657 1.350 0.595 1.00 0.00 O ATOM 265 NE2 GLN A 18 -0.452 2.346 2.216 1.00 0.00 N ATOM 0 HA GLN A 18 0.581 0.887 -2.089 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.540 -0.450 -0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.040 -1.030 0.220 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.431 0.879 1.377 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.198 1.842 -0.068 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.475 2.519 2.605 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.277 2.743 2.666 1.00 0.00 H new ATOM 274 N HIS A 19 3.059 0.375 -2.916 1.00 0.00 N ATOM 275 CA HIS A 19 4.493 0.539 -3.096 1.00 0.00 C ATOM 276 C HIS A 19 5.204 -0.773 -2.763 1.00 0.00 C ATOM 277 O HIS A 19 5.602 -1.513 -3.661 1.00 0.00 O ATOM 278 CB HIS A 19 5.011 1.721 -2.275 1.00 0.00 C ATOM 279 CG HIS A 19 5.920 2.651 -3.043 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.130 3.099 -2.542 1.00 0.00 N ATOM 281 CD2 HIS A 19 5.785 3.210 -4.280 1.00 0.00 C ATOM 282 CE1 HIS A 19 7.688 3.893 -3.444 1.00 0.00 C ATOM 283 NE2 HIS A 19 6.853 3.960 -4.520 1.00 0.00 N ATOM 0 H HIS A 19 2.508 0.471 -3.769 1.00 0.00 H new ATOM 0 HA HIS A 19 4.709 0.774 -4.138 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.160 2.289 -1.899 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.548 1.339 -1.407 1.00 0.00 H new ATOM 0 HD2 HIS A 19 4.950 3.066 -4.950 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.637 4.398 -3.345 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.022 4.498 -5.370 1.00 0.00 H new ATOM 291 N GLY A 20 5.345 -1.021 -1.469 1.00 0.00 N ATOM 292 CA GLY A 20 6.003 -2.230 -1.006 1.00 0.00 C ATOM 293 C GLY A 20 6.994 -1.919 0.117 1.00 0.00 C ATOM 294 O GLY A 20 6.915 -2.500 1.198 1.00 0.00 O ATOM 0 H GLY A 20 5.014 -0.405 -0.727 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.257 -2.941 -0.651 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.526 -2.704 -1.836 1.00 0.00 H new ATOM 298 N ARG A 21 7.905 -1.005 -0.178 1.00 0.00 N ATOM 299 CA ARG A 21 8.912 -0.610 0.792 1.00 0.00 C ATOM 300 C ARG A 21 9.901 -1.754 1.028 1.00 0.00 C ATOM 301 O ARG A 21 11.069 -1.655 0.655 1.00 0.00 O ATOM 302 CB ARG A 21 8.268 -0.219 2.124 1.00 0.00 C ATOM 303 CG ARG A 21 8.433 1.278 2.395 1.00 0.00 C ATOM 304 CD ARG A 21 9.391 1.522 3.563 1.00 0.00 C ATOM 305 NE ARG A 21 10.275 2.670 3.262 1.00 0.00 N ATOM 306 CZ ARG A 21 11.205 3.152 4.112 1.00 0.00 C ATOM 307 NH1 ARG A 21 11.384 2.587 5.325 1.00 0.00 N ATOM 308 NH2 ARG A 21 11.941 4.183 3.738 1.00 0.00 N ATOM 0 H ARG A 21 7.967 -0.526 -1.076 1.00 0.00 H new ATOM 0 HA ARG A 21 9.441 0.253 0.388 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.209 -0.475 2.109 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.722 -0.791 2.933 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.811 1.774 1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.462 1.720 2.618 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.825 1.718 4.474 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.990 0.630 3.745 1.00 0.00 H new ATOM 0 HE ARG A 21 10.175 3.125 2.355 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.814 1.789 5.605 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.090 2.958 5.961 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.802 4.602 2.819 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.649 4.560 4.369 1.00 0.00 H new ATOM 321 N ALA A 22 9.396 -2.812 1.645 1.00 0.00 N ATOM 322 CA ALA A 22 10.221 -3.973 1.933 1.00 0.00 C ATOM 323 C ALA A 22 9.708 -5.169 1.129 1.00 0.00 C ATOM 324 O ALA A 22 8.506 -5.432 1.097 1.00 0.00 O ATOM 325 CB ALA A 22 10.218 -4.238 3.440 1.00 0.00 C ATOM 0 H ALA A 22 8.427 -2.890 1.953 1.00 0.00 H new ATOM 0 HA ALA A 22 11.254 -3.795 1.635 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.837 -5.109 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.618 -3.369 3.963 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.198 -4.425 3.774 1.00 0.00 H new